Original Research Article
Physical chemistry
Ali Esmaeili; Reza Fazaeli; Esmat Mohammadi Nasab
Abstract
Preliminary researches provided essential information about the optimized configuration of triatomic XO2 (X = O, S, Se, Te) systems, which were bent in the ground state and linear in their first excited state. The Jahn-Teller effects including the Jahn-Teller (JTE), the Renner-Teller effect (RTE), and ...
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Preliminary researches provided essential information about the optimized configuration of triatomic XO2 (X = O, S, Se, Te) systems, which were bent in the ground state and linear in their first excited state. The Jahn-Teller effects including the Jahn-Teller (JTE), the Renner-Teller effect (RTE), and the pseudo Jahn–Teller effect (PJTE) are parts of the most important reasons for structural distortion in the high symmetry configurations for each molecular system. This study purpose was to investigate the dependence between PJT parameters including the vibronic coupling constant values (F), energy gap between reference states (Δ), and initial force constant (K0). In all above mentioned molecules, stability were increased with the reduction in the symmetry level. This increment was attributed to the PJTE. The vibronic coupling interaction between the ground (Σg), and the first excited states (Πu) through the PJTE problem (PJT (Σg+ Πu) × Πu) was because of the asymmetry and molecules bending phenomenon. The hardness difference parameter Δ[η (C2V) -η (D∞h)] decreases from O to Te (30.42, 22.66, 22.65, 22.58 Kcal/mol). These changes could explain the trend, which were observed for the D∞h → C2V conversion process.
Original Research Article
Analytical chemistry
Esmat Shojaei; Mahboubeh Masrournia; Ali Beyramabadi; Hossein Behmadi
Abstract
Chromium has been widely applied in industrial of pigment, stainless steel and electroplating and tanning procedure that enters the water sources. In this work, a simple and reproducible potentiometric sensor was developed for the determination of Cr(III) ions in real solid samples. For this purpose, ...
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Chromium has been widely applied in industrial of pigment, stainless steel and electroplating and tanning procedure that enters the water sources. In this work, a simple and reproducible potentiometric sensor was developed for the determination of Cr(III) ions in real solid samples. For this purpose, a new Schiff base (4-((E)-(2-amino-4 chlorophenylimino) methyl) -5-(hydroxymethyl)-2-methylpyridin-3-ol) were synthesized based on a chemical methods and utilized as a novel and sensitive ionophore for the preparation of Cr(III)-carbon paste electrode. Percentage of carbon paste electrode composition including, graphite powder, ionophore, paraffin oil as a binder, and graphene oxide(GO), was optimized with a chemometric approach using a central composite design method. The optimum percentage of ionophore and nanomaterial in the electrode was obtained 15%w/w. The predicted slope by the computational method and the obtained slope by the experimental method for the proposed sensor was not significantly different. The sensor was linear in the range of 1×10-10- 1×10-2 M for the determination of Cr(III).The effects of other parameters such as pH, response time, lifetime, and interfering ions were studied with one factor at the time method in the optimal composition of the sensor. Proper range of pH, lifetime and response time were acquired 3.5-9.0, 8 weeks and 10 s, respectively. The essential advantages of the proposed sensor were the suitable linear range, a wide range of pH, proper sensor stability, and fast response for the Cr(III) determination. Finally, the analytical application of prepared sensor evaluated to determine Cr(III) in waste and tap water samples.
Original Research Article
Analytical chemistry
Morteza Motahharinia; Hassan Ali Zamani; Hassan Karimi Maleh
Abstract
In the present study, ZnO nanoparticle doped with Pd (ZnO-Pd) using one simple chemical precipitation method has been synthesized and characterized by different characterization methods. The synthesized nanoparticle presented a nano-size spherical shape with d
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In the present study, ZnO nanoparticle doped with Pd (ZnO-Pd) using one simple chemical precipitation method has been synthesized and characterized by different characterization methods. The synthesized nanoparticle presented a nano-size spherical shape with d
Original Research Article
Methematical Chemistry
Islam Goli Farkoush; Mehdi Alaeiyan; Mohammad Maghasedi
Abstract
Dendrimers are the highly branched organic macromolecules with successive layers or generations of branch units surrounding a central core. In mathematical chemistry, a particular attention has been given to degree-based graph invariant. The Narumi-Katayama index and its modified version of a graph G, ...
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Dendrimers are the highly branched organic macromolecules with successive layers or generations of branch units surrounding a central core. In mathematical chemistry, a particular attention has been given to degree-based graph invariant. The Narumi-Katayama index and its modified version of a graph G, denoted by NK(G) and NK*(G) are equal to the product of the degrees of the vertices of G. In this work we calculated the Narumi-Katayama Indices and its Modified version for some families of dendrimers such as NS1[n], NS2[n] and NS3[n]. The exact formulas of the Narumi-Katayama and Modified Narumi-Katayama indices of these dendrimers nano structures are presented in this paper.
Original Research Article
Organic Chemistry
Mahdieh Nezamabadi; Abolghasem Shameli; Ebrahim Balali; Mahnaz Qomi; Sara Hallajian
Abstract
This research study discussed the hydrogen sulfide (H2S) behavior during the absorption on ethylenediamine(2HNCH2CH2NH2) in the course of the sour gas sweetening process. For this purpose, the molecular dynamics simulation was conducted on methane, ethane, and hydrogen sulfide (as sour gas) and ethylenediamine ...
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This research study discussed the hydrogen sulfide (H2S) behavior during the absorption on ethylenediamine(2HNCH2CH2NH2) in the course of the sour gas sweetening process. For this purpose, the molecular dynamics simulation was conducted on methane, ethane, and hydrogen sulfide (as sour gas) and ethylenediamine for investigating the oil sweetening process. Quantum method of density-functional theory with B3LYP method and basis set 6-311(+)G** was also employed to calculate the charge. Simulation results revealed that, the ethylenediamine molecules could absorb the hydrogen sulfide molecule. Despite the six sites on the ethylenediamine, hydrogen sulfide molecules will interact just with two sites. It was also observed that each ethylenediamine molecule could absorb 3-7 hydrogen sulfide molecules, whereas hydrogen sulfide interacted only with two nitrogen sites. In addition to interaction with ethylenediamine, hydrogen sulfide molecules also interact with each other. This gives rise to the condition in which the number of hydrogen sulfide molecules acting with ethylenediamine would be more than two molecules. Investigating the behavior of the H2S molecules absorbed on nitrogen showed the unique interacting behavior of these molecules and nitrogen of ethylenediamine. H2S molecules are absorbed by nitrogen through one of its hydrogen molecules. However, it was observed that the two hydrogen atoms exchange their places with each other, and nitrogen will interact by another H atom of H2S. At some steps of simulation, the hydrogen absorbed on one of the nitrogen atoms of ethylenediamine, will immigrate to the other nitrogen atom of ethylenediamine molecule and interact with that nitrogen.
Original Research Article
Analytical chemistry
Ranjhan Junejo; Shahabuddin Memon; Ismail Murat Palabiyik
Abstract
Water might be contaminated by different metal ions, resulting in different water-borne diseases in human and aquatic life. This research study aimed at synthesizing the diethylamine functionalized calix[4]arene based silica (DFCS) resin for the effective removal of heavy metals such as Cd2+, Pb2+, and ...
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Water might be contaminated by different metal ions, resulting in different water-borne diseases in human and aquatic life. This research study aimed at synthesizing the diethylamine functionalized calix[4]arene based silica (DFCS) resin for the effective removal of heavy metals such as Cd2+, Pb2+, and Hg2+ from water. The DFCS resin was characterized using the FTIR spectroscopy and SEM techniques. The efficiency of the DFCS resin for the removal of metal ions was evaluated by performing equilibrium studies under the optimized conditions. Moreover, the experimental data were subjected to isotherm models; however, the Freundlich model was best-fit one as compared to the Langmuir model. The energy calculated from the D-R model was 10.3, 9.7 and 9.2 KJ/mol for Cd2+, Pb2+, and Hg2+,respectively, suggesting that the ion exchange process is involved. The thermodynamic values revealed that the reaction is spontaneous and exothermic, following the pseudo second-order kinetic model equation.
![Efficient adsorption of heavy metal ions onto diethylamine functionalized calix[4]arene based silica resin](data/ecc/coversheet/501587187473.png)
Review Article
Medicinal
Armin Zarei; Saeid Taghavi Fardood; Farzaneh Moradnia; Ali Ramazani
Abstract
The arrival of new types of viral diseases, namely coronavirus family, have posed a serious threat for global health. A new kind of coronavirus (CoV) named intense respiratory syndrome CoV-2 (SARS-CoV-2 or COVID-19) firstly diagnosed in Huanan Seafood Wholesale, Wuhan City, China. The COVID-19 origination ...
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The arrival of new types of viral diseases, namely coronavirus family, have posed a serious threat for global health. A new kind of coronavirus (CoV) named intense respiratory syndrome CoV-2 (SARS-CoV-2 or COVID-19) firstly diagnosed in Huanan Seafood Wholesale, Wuhan City, China. The COVID-19 origination is likely to be from an animal host like bat and followed by person-person transmission unless the other routes possibility should be taken into account. The COVID-19 has been spread so fast all over the world, with more than 1,569,504 infected cases and 95,269 mortality as of April, 11th 2020, regardless of potent control and quarantine policy in more countries. Moreover, the SARS-CoV2 known as a novel coronavirus as it’s initial genomic was less likely to be matched with the former CoV types. The human-human transmission range reported to be 2-14 days and its spread expansions would be comforted by surfaces, infected hands and droplets. This review focused on the persistency of different coronaviruses, like avain H7H9, SARS-CoV, MERS-CoV, Ebola virus and COVID-19, on varied surfaces as well as considering of COVID-19 features such as transmission, preventable policies, symptoms and suggested treatment ways to combat COVID-19.
Original Research Article
Organic Chemistry
Sami Sajjadifar; Mohammad Ali Zolfigol; Gholamabbas Chehardoli
Abstract
Boron sulfuric acid (BSA) is an efficient heterogeneous catalyst for the synthesis of 1-substituted 1H-1, 2, 3, 4-tetrazoles from the reaction of aryl and alkyl amines with triethyl orthoformate and sodium azide at 120 oC in polyethylenglicole (PEG).
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Boron sulfuric acid (BSA) is an efficient heterogeneous catalyst for the synthesis of 1-substituted 1H-1, 2, 3, 4-tetrazoles from the reaction of aryl and alkyl amines with triethyl orthoformate and sodium azide at 120 oC in polyethylenglicole (PEG).
Original Research Article
Methematical Chemistry
Süleyman Ediz; Mehdi Alaeiyan; Mohammad Farahani; Murat Cancan
Abstract
A topological index-a numerical quantity derived from the graph of a chemical network-is used for modelling the mathematical, chemical and physical properties of these networks and chemicals. The topological properties of the Sierpinski triangle has been newly studied in chemical graph theory. In this ...
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A topological index-a numerical quantity derived from the graph of a chemical network-is used for modelling the mathematical, chemical and physical properties of these networks and chemicals. The topological properties of the Sierpinski triangle has been newly studied in chemical graph theory. In this study we defined novel Van, R and S degree concepts as well as novel Van, R and S topological indices, and computed these topological indices for the Sierpinski triangle network. The closed formulas of these novel topological indices for the Sierpinski triangle network were presented.
Original Research Article
Methematical Chemistry
Mohanad Ali Mohammed; Raad Sehen Haoer; Janet Robert; Natarajan Chidambaram; Narasimhan Devadoss
Abstract
The 2-degree of a vertex v in a (molecular) graph G is the number of vertices which are at distance two from v in G. The F-leap index of a molecular graph G is the sum of cubes of the 2-degree of every vertex v in G. In this research study, we have computed the F-leap index of some special classes of ...
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The 2-degree of a vertex v in a (molecular) graph G is the number of vertices which are at distance two from v in G. The F-leap index of a molecular graph G is the sum of cubes of the 2-degree of every vertex v in G. In this research study, we have computed the F-leap index of some special classes of bridges and chain graphs. We also have determined the F-leap index of some chemical structures including polyphenyl chains and spiro chains.
